2-(3-cyano-5-nitro-2-oxo-1-pyridinyl)-N-[(1S)-1-(3,4-dichlorophenyl)ethyl]acetamide

C16H12Cl2N4O4 — CID 8632461

IUPAC2-(3-cyano-5-nitro-2-oxo-1-pyridinyl)-N-[(1S)-1-(3,4-dichlorophenyl)ethyl]acetamide
SMILESC[C@H](NC(=O)Cn1cc([N+](=O)[O-])cc(C#N)c1=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H12Cl2N4O4/c1-9(10-2-3-13(17)14(18)5-10)20-15(23)8-21-7-12(22(25)26)4-11(6-19)16(21)24/h2-5,7,9H,8H2,1H3,(H,20,23)/t9-/m0/s1
InChIKeyLCVBWKXGFYTSDA-VIFPVBQESA-N
MW395.20 g/mol
LogP2.81
Rot. Bonds5

About 2-(3-cyano-5-nitro-2-oxo-1-pyridinyl)-N-[(1S)-1-(3,4-dichlorophenyl)ethyl]acetamide

2-(3-cyano-5-nitro-2-oxo-1-pyridinyl)-N-[(1S)-1-(3,4-dichlorophenyl)ethyl]acetamide (PubChem CID 8632461) has the molecular formula C16H12Cl2N4O4 and a molecular weight of 395.20 g/mol. Its IUPAC name is 2-(3-cyano-5-nitro-2-oxo-1-pyridinyl)-N-[(1S)-1-(3,4-dichlorophenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-(3-cyano-5-nitro-2-oxo-1-pyridinyl)-N-[(1S)-1-(3,4-dichlorophenyl)ethyl]acetamide
PubChem CID8632461
Molecular FormulaC16H12Cl2N4O4
Molecular Weight395.20 g/mol
Exact Mass394.02
IUPAC Name2-(3-cyano-5-nitro-2-oxo-1-pyridinyl)-N-[(1S)-1-(3,4-dichlorophenyl)ethyl]acetamide
SMILESC[C@H](NC(=O)Cn1cc([N+](=O)[O-])cc(C#N)c1=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H12Cl2N4O4/c1-9(10-2-3-13(17)14(18)5-10)20-15(23)8-21-7-12(22(25)26)4-11(6-19)16(21)24/h2-5,7,9H,8H2,1H3,(H,20,23)/t9-/m0/s1
InChIKeyLCVBWKXGFYTSDA-VIFPVBQESA-N
XLogP2.81
TPSA118.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.20
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(3-cyano-5-nitro-2-oxo-1-pyridinyl)-N-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]acetamide
CID 8632487
2-(3-cyano-5-nitro-2-oxo-1-pyridinyl)-N-[(2R)-pentan-2-yl]acetamide
CID 8632311
2-(3-cyano-5-nitro-2-oxo-1-pyridinyl)-N-[(1S)-3-methyl-1-phenylbutyl]acetamide
CID 8632535
N-(2-chlorophenyl)-2-(3-cyano-5-nitro-2-oxo-1-pyridinyl)acetamide
CID 8632179
2-(3-cyano-5-nitro-2-oxo-1-pyridinyl)-N-[(2S)-2-phenylpropyl]acetamide
CID 8632452
N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-2-(5-nitro-2-oxo-1-pyridinyl)acetamide
CID 7890090
2-(3-cyano-5-nitro-2-oxo-1-pyridinyl)-N-(2-ethyl-6-methylphenyl)acetamide
CID 8632294
2-(5-nitro-2-oxo-1-pyridinyl)-N-[(1R)-1-phenylethyl]acetamide
CID 7890378
[2-[[(1R)-1-(3,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 3-nitrobenzoate
CID 7768307
2-(3-cyano-5-nitro-2-oxo-1-pyridinyl)-N-methyl-N-[(1R)-1-phenylethyl]acetamide
CID 8632494
1-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-5-nitro-2-oxopyridine-3-carbonitrile
CID 8632273
2-(4-cyano-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-2-yl)-N-[(1R)-1-(3,4-dichlorophenyl)ethyl]acetamide
CID 8981652

Frequently Asked Questions

What is the IUPAC name of 2-(3-cyano-5-nitro-2-oxo-1-pyridinyl)-N-[(1S)-1-(3,4-dichlorophenyl)ethyl]acetamide?
The IUPAC name of 2-(3-cyano-5-nitro-2-oxo-1-pyridinyl)-N-[(1S)-1-(3,4-dichlorophenyl)ethyl]acetamide (CID 8632461) is 2-(3-cyano-5-nitro-2-oxo-1-pyridinyl)-N-[(1S)-1-(3,4-dichlorophenyl)ethyl]acetamide.
What is the SMILES notation for 2-(3-cyano-5-nitro-2-oxo-1-pyridinyl)-N-[(1S)-1-(3,4-dichlorophenyl)ethyl]acetamide?
The canonical SMILES for 2-(3-cyano-5-nitro-2-oxo-1-pyridinyl)-N-[(1S)-1-(3,4-dichlorophenyl)ethyl]acetamide is C[C@H](NC(=O)Cn1cc([N+](=O)[O-])cc(C#N)c1=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-(3-cyano-5-nitro-2-oxo-1-pyridinyl)-N-[(1S)-1-(3,4-dichlorophenyl)ethyl]acetamide?
The InChIKey is LCVBWKXGFYTSDA-VIFPVBQESA-N. The full InChI is InChI=1S/C16H12Cl2N4O4/c1-9(10-2-3-13(17)14(18)5-10)20-15(23)8-21-7-12(22(25)26)4-11(6-19)16(21)24/h2-5,7,9H,8H2,1H3,(H,20,23)/t9-/m0/s1.
What are the key properties of 2-(3-cyano-5-nitro-2-oxo-1-pyridinyl)-N-[(1S)-1-(3,4-dichlorophenyl)ethyl]acetamide?
2-(3-cyano-5-nitro-2-oxo-1-pyridinyl)-N-[(1S)-1-(3,4-dichlorophenyl)ethyl]acetamide has a molecular weight of 395.20 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyano-5-nitro-2-oxo-1-pyridinyl)-N-[(1S)-1-(3,4-dichlorophenyl)ethyl]acetamide is sourced from PubChem (CID 8632461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).